============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 11 1.040 136.823 8.265 -14.481 -99.200 -91.000 TRP6 11 1.020 138.710 9.148 -15.587 -99.200 -91.000 TYR 23 0.840 145.566 5.759 -20.894 -99.200 -91.000 TYR 24 0.840 144.967 7.113 -13.289 -99.200 -91.000 PHE 25 1.000 138.769 5.449 -22.407 -99.200 -91.000 HIS 27 0.900 136.604 1.728 -20.950 -99.200 -91.000 TRP 34 1.040 148.851 12.705 -18.913 -99.200 -91.000 TRP6 34 1.020 148.422 10.925 -20.400 -99.200 -91.000 HIS 59 0.900 159.876 3.431 2.723 -99.200 -91.000 HIS 64 0.900 167.146 2.712 -10.069 -99.200 -91.000 TRP 73 1.040 168.669 9.337 5.004 -99.200 -91.000 TRP6 73 1.020 169.830 7.890 6.462 -99.200 -91.000 TYR 92 0.840 168.979 -4.178 2.246 -99.200 -91.000 PHE 103 1.000 161.529 -3.783 5.745 -99.200 -91.000 PHE 110 1.000 171.936 -2.142 5.141 -99.200 -91.000 PHE 125 1.000 150.981 3.140 5.181 -99.200 -91.000 PHE 134 1.000 155.107 2.248 0.702 -99.200 -91.000 PHE 139 1.000 145.958 0.260 2.276 -99.200 -91.000 PHE 151 1.000 163.085 -1.427 -10.411 -99.200 -91.000 HIS 157 0.900 161.069 3.457 -2.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmvA4 MET 1 HA 0.02 -0.09 0.16 -0.75 4.52 3.85 1nmvA4 MET 1 HB2 0.01 -0.06 0.05 -0.04 2.15 2.11 1nmvA4 MET 1 HB3 0.01 -0.00 0.04 -0.04 2.03 2.04 1nmvA4 MET 1 HG2 0.01 0.01 -0.38 -0.04 2.63 2.24 1nmvA4 MET 1 HG3 0.01 -0.02 -0.05 -0.04 2.56 2.46 1nmvA4 MET 1 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 1nmvA4 ALA 2 H 0.01 0.04 0.05 -0.55 8.40 7.96 1nmvA4 ALA 2 HA 0.01 -0.08 0.37 -0.75 4.34 3.89 1nmvA4 ALA 2 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 1nmvA4 ASP 3 H 0.01 0.13 0.04 -0.55 8.40 8.04 1nmvA4 ASP 3 HA 0.02 0.01 0.39 -0.75 4.63 4.30 1nmvA4 ASP 3 HB2 0.02 0.39 -0.09 -0.04 2.71 3.00 1nmvA4 ASP 3 HB3 0.03 -0.05 -0.16 -0.04 2.70 2.48 1nmvA4 GLU 4 H 0.01 0.15 0.04 -0.55 8.60 8.25 1nmvA4 GLU 4 HA -0.01 0.05 0.28 -0.75 4.29 3.86 1nmvA4 GLU 4 HB2 0.00 0.13 -0.37 -0.04 2.09 1.81 1nmvA4 GLU 4 HB3 -0.01 -0.01 0.06 -0.04 1.99 2.00 1nmvA4 GLU 4 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 1nmvA4 GLU 4 HG3 -0.01 0.05 0.11 -0.04 2.34 2.44 1nmvA4 GLU 5 H -0.00 0.12 0.11 -0.55 8.60 8.28 1nmvA4 GLU 5 HA -0.01 0.24 0.94 -0.75 4.29 4.70 1nmvA4 GLU 5 HB2 0.00 -0.01 -0.01 -0.04 2.09 2.03 1nmvA4 GLU 5 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 1nmvA4 GLU 5 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 1nmvA4 GLU 5 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 1nmvA4 LYS 6 H -0.01 -0.02 -0.08 -0.55 8.42 7.76 1nmvA4 LYS 6 HA -0.05 -0.05 0.13 -0.75 4.32 3.59 1nmvA4 LYS 6 HB2 -0.01 0.00 -0.04 -0.04 1.87 1.78 1nmvA4 LYS 6 HB3 -0.02 0.30 0.16 -0.04 1.79 2.18 1nmvA4 LYS 6 HG2 0.00 0.02 -0.26 -0.04 1.46 1.18 1nmvA4 LYS 6 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1nmvA4 LYS 6 HD2 0.01 -0.00 -0.09 -0.04 1.69 1.57 1nmvA4 LYS 6 HD3 0.02 0.00 -0.05 -0.04 1.68 1.61 1nmvA4 LYS 6 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1nmvA4 LYS 6 HE3 0.04 0.07 -0.09 -0.04 2.99 2.97 1nmvA4 LEU 7 H -0.10 0.07 -0.14 -0.55 8.37 7.66 1nmvA4 LEU 7 HA -0.11 -0.06 0.36 -0.75 4.35 3.79 1nmvA4 LEU 7 HB2 0.08 0.13 -0.18 -0.04 1.64 1.62 1nmvA4 LEU 7 HB3 0.18 0.18 -0.03 -0.04 1.64 1.93 1nmvA4 LEU 7 HG 0.04 -0.06 -0.10 -0.04 1.64 1.47 1nmvA4 LEU 7 HD13 0.14 0.01 -0.08 -0.04 0.93 0.96 1nmvA4 LEU 7 HD23 0.18 -0.02 -0.10 -0.04 0.89 0.91 1nmvA4 PRO 8 HA 0.08 0.08 0.24 -0.51 4.44 4.33 1nmvA4 PRO 8 HB2 0.39 0.06 -0.08 -0.04 2.28 2.61 1nmvA4 PRO 8 HB3 0.11 0.09 0.07 -0.04 2.02 2.25 1nmvA4 PRO 8 HG2 -0.07 0.08 -0.03 -0.04 2.03 1.97 1nmvA4 PRO 8 HG3 -0.06 0.01 -0.03 -0.04 2.03 1.90 1nmvA4 PRO 8 HD2 -0.46 0.12 0.10 -0.04 3.68 3.39 1nmvA4 PRO 8 HD3 -0.27 -0.14 0.14 -0.04 3.65 3.34 1nmvA4 PRO 9 HA 0.10 0.08 0.44 -0.51 4.44 4.55 1nmvA4 PRO 9 HB2 0.06 -0.01 0.10 -0.04 2.28 2.39 1nmvA4 PRO 9 HB3 0.05 0.08 0.08 -0.04 2.02 2.20 1nmvA4 PRO 9 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 1nmvA4 PRO 9 HG3 0.06 0.11 0.04 -0.04 2.03 2.20 1nmvA4 PRO 9 HD2 0.11 0.08 0.16 -0.04 3.68 3.99 1nmvA4 PRO 9 HD3 0.08 0.12 0.15 -0.04 3.65 3.95 1nmvA4 GLY 10 H 0.10 0.26 0.20 -0.55 8.43 8.45 1nmvA4 GLY 10 HA2 0.08 0.03 0.41 -0.51 4.01 4.03 1nmvA4 GLY 10 HA3 -0.02 0.04 0.83 -0.51 4.01 4.35 1nmvA4 TRP 11 H 0.28 0.41 -0.47 -0.55 7.97 7.64 1nmvA4 TRP 11 HA 0.03 0.11 0.56 -0.75 4.62 4.56 1nmvA4 TRP 11 HB2 0.03 0.23 -0.06 -0.04 3.23 3.40 1nmvA4 TRP 11 HB3 0.06 -0.05 -0.09 -0.04 3.23 3.12 1nmvA4 TRP 11 HD1 -0.01 0.02 -0.19 -0.04 7.22 6.99 1nmvA4 TRP 11 HE1 -0.05 0.03 -0.09 -0.04 10.20 10.05 1nmvA4 TRP 11 HE3 0.10 -0.01 -0.21 -0.04 7.59 7.43 1nmvA4 TRP 11 HZ2 -0.07 0.02 -0.10 -0.04 7.44 7.24 1nmvA4 TRP 11 HZ3 0.13 0.16 -0.43 -0.04 7.13 6.95 1nmvA4 TRP 11 HH2 -0.04 0.04 -0.17 -0.04 7.19 6.98 1nmvA4 GLU 12 H 0.38 0.54 0.36 -0.55 8.60 9.34 1nmvA4 GLU 12 HA 0.23 0.05 0.60 -0.75 4.29 4.41 1nmvA4 GLU 12 HB2 0.24 0.10 -0.21 -0.04 2.09 2.17 1nmvA4 GLU 12 HB3 0.33 -0.01 -0.01 -0.04 1.99 2.25 1nmvA4 GLU 12 HG2 0.12 0.07 -0.12 -0.04 2.34 2.37 1nmvA4 GLU 12 HG3 0.11 -0.11 0.14 -0.04 2.34 2.45 1nmvA4 LYS 13 H 0.11 0.13 0.16 -0.55 8.42 8.27 1nmvA4 LYS 13 HA -0.14 0.21 0.81 -0.75 4.32 4.43 1nmvA4 LYS 13 HB2 -0.04 -0.03 0.10 -0.04 1.87 1.85 1nmvA4 LYS 13 HB3 -0.22 0.09 0.08 -0.04 1.79 1.70 1nmvA4 LYS 13 HG2 0.01 0.03 0.00 -0.04 1.46 1.46 1nmvA4 LYS 13 HG3 0.15 -0.11 0.05 -0.04 1.46 1.51 1nmvA4 LYS 13 HD2 0.02 0.00 0.02 -0.04 1.69 1.70 1nmvA4 LYS 13 HD3 0.09 -0.00 -0.01 -0.04 1.68 1.71 1nmvA4 LYS 13 HE2 0.09 0.03 -0.01 -0.04 2.99 3.06 1nmvA4 LYS 13 HE3 0.12 -0.07 0.08 -0.04 2.99 3.08 1nmvA4 ARG 14 H -0.46 0.41 0.19 -0.55 8.46 8.05 1nmvA4 ARG 14 HA -0.12 0.19 0.86 -0.75 4.34 4.52 1nmvA4 ARG 14 HB2 -0.26 0.07 -0.19 -0.04 1.90 1.49 1nmvA4 ARG 14 HB3 -1.04 -0.04 -0.09 -0.04 1.80 0.59 1nmvA4 ARG 14 HG2 0.10 0.01 -0.15 -0.04 1.67 1.60 1nmvA4 ARG 14 HG3 -0.04 -0.01 0.08 -0.04 1.67 1.67 1nmvA4 ARG 14 HD2 -0.11 0.03 -0.07 -0.04 3.22 3.04 1nmvA4 ARG 14 HD3 -0.07 -0.01 -0.09 -0.04 3.22 3.01 1nmvA4 MET 15 H 0.01 0.22 0.11 -0.55 8.47 8.26 1nmvA4 MET 15 HA 0.15 0.38 0.83 -0.75 4.52 5.13 1nmvA4 MET 15 HB2 0.00 0.03 -0.24 -0.04 2.15 1.91 1nmvA4 MET 15 HB3 0.02 -0.01 -0.08 -0.04 2.03 1.92 1nmvA4 MET 15 HG2 0.03 -0.04 -0.39 -0.04 2.63 2.18 1nmvA4 MET 15 HG3 0.03 -0.06 -0.85 -0.04 2.56 1.65 1nmvA4 MET 15 HE3 0.00 -0.00 -0.10 -0.04 2.10 1.96 1nmvA4 SER 16 H 0.14 0.53 0.13 -0.55 8.46 8.72 1nmvA4 SER 16 HA 0.10 0.08 0.49 -0.75 4.49 4.40 1nmvA4 SER 16 HB2 0.03 -0.01 0.28 -0.04 3.95 4.22 1nmvA4 SER 16 HB3 0.01 0.03 0.12 -0.04 3.93 4.06 1nmvA4 ARG 17 H 0.04 0.19 0.27 -0.55 8.46 8.41 1nmvA4 ARG 17 HA 0.01 0.03 0.33 -0.75 4.34 3.96 1nmvA4 ARG 17 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 1nmvA4 ARG 17 HB3 0.01 0.01 0.06 -0.04 1.80 1.84 1nmvA4 ARG 17 HG2 0.01 0.02 0.06 -0.04 1.67 1.71 1nmvA4 ARG 17 HG3 0.02 0.01 0.08 -0.04 1.67 1.74 1nmvA4 ARG 17 HD2 0.03 -0.06 0.15 -0.04 3.22 3.29 1nmvA4 ARG 17 HD3 0.01 0.01 0.05 -0.04 3.22 3.26 1nmvA4 SER 18 H 0.00 0.14 0.12 -0.55 8.46 8.18 1nmvA4 SER 18 HA -0.00 0.02 0.33 -0.75 4.49 4.08 1nmvA4 SER 18 HB2 -0.00 -0.04 -0.03 -0.04 3.95 3.84 1nmvA4 SER 18 HB3 -0.00 0.21 -0.23 -0.04 3.93 3.87 1nmvA4 SER 19 H 0.00 0.13 -0.88 -0.55 8.46 7.17 1nmvA4 SER 19 HA -0.01 0.20 0.91 -0.75 4.49 4.83 1nmvA4 SER 19 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 1nmvA4 SER 19 HB3 -0.02 -0.06 0.01 -0.04 3.93 3.82 1nmvA4 GLY 20 H 0.00 0.56 0.22 -0.55 8.43 8.66 1nmvA4 GLY 20 HA2 0.00 -0.01 0.18 -0.51 4.01 3.66 1nmvA4 GLY 20 HA3 -0.02 0.25 0.89 -0.51 4.01 4.63 1nmvA4 ARG 21 H -0.00 0.04 0.14 -0.55 8.46 8.09 1nmvA4 ARG 21 HA -0.06 0.16 0.65 -0.75 4.34 4.34 1nmvA4 ARG 21 HB2 -0.06 -0.02 0.16 -0.04 1.90 1.94 1nmvA4 ARG 21 HB3 -0.08 -0.00 0.11 -0.04 1.80 1.78 1nmvA4 ARG 21 HG2 -0.14 0.04 -0.01 -0.04 1.67 1.51 1nmvA4 ARG 21 HG3 -0.19 0.02 -0.01 -0.04 1.67 1.45 1nmvA4 ARG 21 HD2 -0.51 -0.03 -0.13 -0.04 3.22 2.51 1nmvA4 ARG 21 HD3 -0.30 0.06 -0.05 -0.04 3.22 2.89 1nmvA4 VAL 22 H -0.02 0.25 0.23 -0.55 8.24 8.16 1nmvA4 VAL 22 HA 0.05 0.22 0.78 -0.75 4.13 4.43 1nmvA4 VAL 22 HB -0.04 -0.04 0.17 -0.04 2.12 2.16 1nmvA4 VAL 22 HG13 -0.14 0.02 -0.10 -0.04 0.97 0.70 1nmvA4 VAL 22 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 1nmvA4 TYR 23 H 0.06 0.86 0.43 -0.55 8.29 9.08 1nmvA4 TYR 23 HA 0.11 0.13 0.89 -0.75 4.56 4.94 1nmvA4 TYR 23 HB2 0.79 0.07 0.09 -0.04 3.06 3.97 1nmvA4 TYR 23 HB3 0.52 -0.03 -0.15 -0.04 2.98 3.28 1nmvA4 TYR 23 HD2 0.22 0.14 0.01 -0.04 7.15 7.47 1nmvA4 TYR 23 HE2 0.16 -0.04 -0.27 -0.04 6.85 6.66 1nmvA4 TYR 24 H 0.71 0.50 0.28 -0.55 8.29 9.23 1nmvA4 TYR 24 HA 0.14 0.11 0.98 -0.75 4.56 5.03 1nmvA4 TYR 24 HB2 0.40 0.20 0.07 -0.04 3.06 3.68 1nmvA4 TYR 24 HB3 0.43 -0.10 -0.02 -0.04 2.98 3.25 1nmvA4 TYR 24 HD2 0.19 -0.01 -0.17 -0.04 7.15 7.11 1nmvA4 TYR 24 HE2 0.08 -0.09 -0.14 -0.04 6.85 6.66 1nmvA4 PHE 25 H 0.26 0.74 0.37 -0.55 8.34 9.16 1nmvA4 PHE 25 HA -0.12 0.33 1.13 -0.75 4.62 5.21 1nmvA4 PHE 25 HB2 0.09 -0.06 -0.03 -0.04 3.15 3.10 1nmvA4 PHE 25 HB3 -0.22 -0.00 0.07 -0.04 3.06 2.87 1nmvA4 PHE 25 HD2 -0.49 -0.06 -0.29 -0.04 7.28 6.40 1nmvA4 PHE 25 HE2 -0.49 -0.03 -0.25 -0.04 7.38 6.57 1nmvA4 PHE 25 HZ -0.14 0.00 -0.05 -0.04 7.32 7.10 1nmvA4 ASN 26 H -1.52 0.68 0.31 -0.55 8.53 7.45 1nmvA4 ASN 26 HA -0.70 0.42 0.87 -0.75 4.76 4.60 1nmvA4 ASN 26 HB2 -2.89 0.06 -0.14 -0.04 2.88 -0.12 1nmvA4 ASN 26 HB3 -1.40 -0.03 0.10 -0.04 2.79 1.43 1nmvA4 ASN 26 HD21 -1.07 0.02 -0.15 -0.04 7.03 5.79 1nmvA4 ASN 26 HD22 -0.25 0.13 -0.05 -0.04 7.74 7.52 1nmvA4 HIS 27 H -0.08 0.79 0.28 -0.55 8.41 8.85 1nmvA4 HIS 27 HA 0.11 0.12 0.62 -0.75 4.63 4.73 1nmvA4 HIS 27 HB2 0.03 0.01 0.10 -0.04 3.26 3.37 1nmvA4 HIS 27 HB3 0.11 0.02 0.09 -0.04 3.20 3.37 1nmvA4 HIS 27 HD2 0.10 0.31 0.10 -0.04 6.97 7.44 1nmvA4 HIS 27 HE1 -0.09 -0.02 -0.06 -0.04 7.75 7.54 1nmvA4 ILE 28 H -0.12 0.07 -0.01 -0.55 8.25 7.65 1nmvA4 ILE 28 HA -0.02 0.10 0.37 -0.75 4.18 3.87 1nmvA4 ILE 28 HB -0.08 -0.01 0.16 -0.04 1.89 1.92 1nmvA4 ILE 28 HG12 -0.02 0.01 0.01 -0.04 1.49 1.45 1nmvA4 ILE 28 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.17 1nmvA4 ILE 28 HG23 -0.10 -0.01 -0.19 -0.04 0.93 0.59 1nmvA4 ILE 28 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.66 1nmvA4 THR 29 H -0.28 -0.06 -0.49 -0.55 8.28 6.90 1nmvA4 THR 29 HA -0.10 0.24 0.75 -0.75 4.39 4.53 1nmvA4 THR 29 HB -0.22 -0.04 -0.12 -0.04 4.32 3.90 1nmvA4 THR 29 HG23 -0.08 0.01 0.04 -0.04 1.22 1.14 1nmvA4 ASN 30 H -0.31 -0.08 -0.21 -0.55 8.53 7.38 1nmvA4 ASN 30 HA -0.45 0.04 0.43 -0.75 4.76 4.02 1nmvA4 ASN 30 HB2 -0.05 0.08 -0.41 -0.04 2.88 2.46 1nmvA4 ASN 30 HB3 0.01 -0.04 0.27 -0.04 2.79 2.98 1nmvA4 ASN 30 HD21 0.07 -0.01 0.01 -0.04 7.03 7.06 1nmvA4 ASN 30 HD22 0.11 -0.03 -0.01 -0.04 7.74 7.77 1nmvA4 ALA 31 H -1.07 0.41 0.24 -0.55 8.40 7.43 1nmvA4 ALA 31 HA -0.30 0.24 0.89 -0.75 4.34 4.42 1nmvA4 ALA 31 HB3 -0.49 -0.01 -0.03 -0.04 1.41 0.84 1nmvA4 SER 32 H -0.13 0.24 0.15 -0.55 8.46 8.18 1nmvA4 SER 32 HA 0.20 0.25 0.99 -0.75 4.49 5.18 1nmvA4 SER 32 HB2 0.38 0.02 -0.20 -0.04 3.95 4.11 1nmvA4 SER 32 HB3 0.01 -0.01 0.10 -0.04 3.93 3.99 1nmvA4 GLN 33 H 0.31 0.69 0.37 -0.55 8.47 9.30 1nmvA4 GLN 33 HA -0.76 0.04 0.56 -0.75 4.36 3.45 1nmvA4 GLN 33 HB2 -0.07 0.09 0.11 -0.04 2.15 2.23 1nmvA4 GLN 33 HB3 -0.19 0.05 0.14 -0.04 2.02 1.98 1nmvA4 GLN 33 HG2 0.33 -0.05 -0.18 -0.04 2.40 2.46 1nmvA4 GLN 33 HG3 0.24 0.10 -0.11 -0.04 2.39 2.57 1nmvA4 GLN 33 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.87 1nmvA4 GLN 33 HE22 0.01 0.03 -0.04 -0.04 7.69 7.64 1nmvA4 TRP 34 H -0.48 0.08 0.17 -0.55 7.97 7.19 1nmvA4 TRP 34 HA 0.35 0.07 0.68 -0.75 4.62 4.96 1nmvA4 TRP 34 HB2 0.10 0.04 0.06 -0.04 3.23 3.39 1nmvA4 TRP 34 HB3 0.15 -0.05 0.19 -0.04 3.23 3.49 1nmvA4 TRP 34 HD1 0.05 0.02 0.04 -0.04 7.22 7.29 1nmvA4 TRP 34 HE1 0.03 0.02 0.01 -0.04 10.20 10.22 1nmvA4 TRP 34 HE3 0.27 0.05 -0.26 -0.04 7.59 7.61 1nmvA4 TRP 34 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.37 1nmvA4 TRP 34 HZ3 -0.27 -0.00 -0.13 -0.04 7.13 6.68 1nmvA4 TRP 34 HH2 -0.18 0.01 -0.07 -0.04 7.19 6.91 1nmvA4 GLU 35 H 0.49 0.04 0.13 -0.55 8.60 8.71 1nmvA4 GLU 35 HA 0.10 -0.05 0.40 -0.75 4.29 3.98 1nmvA4 GLU 35 HB2 0.11 -0.05 -0.48 -0.04 2.09 1.62 1nmvA4 GLU 35 HB3 -0.08 0.18 -0.03 -0.04 1.99 2.03 1nmvA4 GLU 35 HG2 0.02 0.02 -0.01 -0.04 2.34 2.34 1nmvA4 GLU 35 HG3 -0.02 0.00 0.09 -0.04 2.34 2.38 1nmvA4 ARG 36 H -0.29 0.05 0.12 -0.55 8.46 7.78 1nmvA4 ARG 36 HA -1.64 0.09 0.48 -0.75 4.34 2.51 1nmvA4 ARG 36 HB2 -0.33 -0.07 0.06 -0.04 1.90 1.52 1nmvA4 ARG 36 HB3 -0.27 0.02 0.08 -0.04 1.80 1.58 1nmvA4 ARG 36 HG2 -0.19 0.14 -0.02 -0.04 1.67 1.56 1nmvA4 ARG 36 HG3 -0.40 -0.05 -0.11 -0.04 1.67 1.08 1nmvA4 ARG 36 HD2 -0.08 -0.12 -0.03 -0.04 3.22 2.95 1nmvA4 ARG 36 HD3 -0.07 -0.00 -0.01 -0.04 3.22 3.11 1nmvA4 PRO 37 HA -0.61 0.15 0.43 -0.51 4.44 3.90 1nmvA4 PRO 37 HB2 -1.20 -0.01 0.04 -0.04 2.28 1.08 1nmvA4 PRO 37 HB3 -2.28 0.08 0.03 -0.04 2.02 -0.19 1nmvA4 PRO 37 HG2 -0.75 -0.20 0.17 -0.04 2.03 1.21 1nmvA4 PRO 37 HG3 -1.71 0.05 0.03 -0.04 2.03 0.35 1nmvA4 PRO 37 HD2 -0.55 0.05 0.17 -0.04 3.68 3.31 1nmvA4 PRO 37 HD3 -0.91 0.23 0.16 -0.04 3.65 3.10 1nmvA4 SER 38 H -0.46 0.01 0.08 -0.55 8.46 7.54 1nmvA4 SER 38 HA -0.18 0.31 0.68 -0.75 4.49 4.55 1nmvA4 SER 38 HB2 -0.18 0.08 -0.05 -0.04 3.95 3.75 1nmvA4 SER 38 HB3 -0.13 -0.17 -0.13 -0.04 3.93 3.46 1nmvA4 GLY 39 H -0.09 0.16 -0.24 -0.55 8.43 7.71 1nmvA4 GLY 39 HA2 -0.06 0.26 0.09 -0.51 4.01 3.80 1nmvA4 GLY 39 HA3 -0.08 0.11 0.52 -0.51 4.01 4.05 1nmvA4 ASN 40 H -0.11 0.18 -1.01 -0.55 8.53 7.04 1nmvA4 ASN 40 HA -0.05 0.22 0.67 -0.75 4.76 4.85 1nmvA4 ASN 40 HB2 -0.10 0.04 0.06 -0.04 2.88 2.84 1nmvA4 ASN 40 HB3 -0.06 0.02 0.06 -0.04 2.79 2.77 1nmvA4 ASN 40 HD21 -0.16 0.15 -0.16 -0.04 7.03 6.82 1nmvA4 ASN 40 HD22 -0.12 -0.12 -0.04 -0.04 7.74 7.42 1nmvA4 SER 41 H -0.04 0.39 -0.15 -0.55 8.46 8.11 1nmvA4 SER 41 HA -0.04 0.22 0.79 -0.75 4.49 4.71 1nmvA4 SER 41 HB2 -0.02 -0.14 0.08 -0.04 3.95 3.82 1nmvA4 SER 41 HB3 -0.04 -0.01 -0.20 -0.04 3.93 3.64 1nmvA4 SER 42 H -0.02 0.06 0.05 -0.55 8.46 8.01 1nmvA4 SER 42 HA -0.01 0.11 0.38 -0.75 4.49 4.22 1nmvA4 SER 42 HB2 -0.01 0.05 0.04 -0.04 3.95 4.00 1nmvA4 SER 42 HB3 -0.01 0.03 0.13 -0.04 3.93 4.04 1nmvA4 SER 43 H -0.01 -0.07 -0.03 -0.55 8.46 7.81 1nmvA4 SER 43 HA 0.00 0.33 0.89 -0.75 4.49 4.96 1nmvA4 SER 43 HB2 0.00 -0.08 0.03 -0.04 3.95 3.87 1nmvA4 SER 43 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.83 1nmvA4 GLY 44 H 0.00 -0.00 0.09 -0.55 8.43 7.97 1nmvA4 GLY 44 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1nmvA4 GLY 44 HA3 0.00 0.33 0.84 -0.51 4.01 4.67 1nmvA4 GLY 45 H 0.00 0.09 0.08 -0.55 8.43 8.05 1nmvA4 GLY 45 HA2 0.01 0.23 0.68 -0.51 4.01 4.42 1nmvA4 GLY 45 HA3 0.01 0.02 0.38 -0.51 4.01 3.91 1nmvA4 LYS 46 H 0.01 0.20 -0.74 -0.55 8.42 7.34 1nmvA4 LYS 46 HA 0.01 0.25 0.84 -0.75 4.32 4.67 1nmvA4 LYS 46 HB2 0.01 -0.02 0.08 -0.04 1.87 1.89 1nmvA4 LYS 46 HB3 0.01 0.06 -0.00 -0.04 1.79 1.81 1nmvA4 LYS 46 HG2 0.00 -0.18 -0.23 -0.04 1.46 1.01 1nmvA4 LYS 46 HG3 0.00 0.01 -0.10 -0.04 1.46 1.33 1nmvA4 LYS 46 HD2 0.01 0.26 -0.20 -0.04 1.69 1.72 1nmvA4 LYS 46 HD3 0.00 -0.08 -0.25 -0.04 1.68 1.32 1nmvA4 LYS 46 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.85 1nmvA4 LYS 46 HE3 0.01 0.06 -0.04 -0.04 2.99 2.97 1nmvA4 ASN 47 H 0.02 0.20 -0.19 -0.55 8.53 8.00 1nmvA4 ASN 47 HA 0.03 0.01 0.41 -0.75 4.76 4.45 1nmvA4 ASN 47 HB2 0.03 -0.04 -0.33 -0.04 2.88 2.50 1nmvA4 ASN 47 HB3 0.03 -0.04 -0.07 -0.04 2.79 2.67 1nmvA4 ASN 47 HD21 0.01 -0.10 -0.01 -0.04 7.03 6.89 1nmvA4 ASN 47 HD22 0.01 -0.03 0.04 -0.04 7.74 7.72 1nmvA4 GLY 48 H 0.03 0.08 0.12 -0.55 8.43 8.11 1nmvA4 GLY 48 HA2 0.02 0.22 0.79 -0.51 4.01 4.53 1nmvA4 GLY 48 HA3 0.02 0.01 0.26 -0.51 4.01 3.80 1nmvA4 GLN 49 H 0.04 0.04 0.04 -0.55 8.47 8.05 1nmvA4 GLN 49 HA 0.03 0.14 0.63 -0.75 4.36 4.41 1nmvA4 GLN 49 HB2 0.04 -0.03 0.10 -0.04 2.15 2.22 1nmvA4 GLN 49 HB3 0.06 0.00 0.21 -0.04 2.02 2.25 1nmvA4 GLN 49 HG2 0.04 0.05 -0.07 -0.04 2.40 2.38 1nmvA4 GLN 49 HG3 0.03 0.00 0.01 -0.04 2.39 2.40 1nmvA4 GLN 49 HE21 0.03 -0.03 0.01 -0.04 6.97 6.95 1nmvA4 GLN 49 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.68 1nmvA4 GLY 50 H 0.02 0.44 0.03 -0.55 8.43 8.37 1nmvA4 GLY 50 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 1nmvA4 GLY 50 HA3 0.03 0.16 0.88 -0.51 4.01 4.57 1nmvA4 GLU 51 H 0.01 0.21 -0.08 -0.55 8.60 8.19 1nmvA4 GLU 51 HA 0.01 0.12 0.41 -0.75 4.29 4.07 1nmvA4 GLU 51 HB2 -0.01 -0.05 -0.16 -0.04 2.09 1.83 1nmvA4 GLU 51 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.87 1nmvA4 GLU 51 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.26 1nmvA4 GLU 51 HG3 0.00 0.25 0.29 -0.04 2.34 2.83 1nmvA4 PRO 52 HA -0.02 0.05 0.57 -0.51 4.44 4.53 1nmvA4 PRO 52 HB2 -0.09 0.20 0.10 -0.04 2.28 2.45 1nmvA4 PRO 52 HB3 -0.05 0.02 0.14 -0.04 2.02 2.08 1nmvA4 PRO 52 HG2 -0.10 0.07 0.14 -0.04 2.03 2.09 1nmvA4 PRO 52 HG3 -0.08 0.04 0.10 -0.04 2.03 2.06 1nmvA4 PRO 52 HD2 -0.03 -0.03 0.20 -0.04 3.68 3.79 1nmvA4 PRO 52 HD3 -0.03 0.14 0.14 -0.04 3.65 3.86 1nmvA4 ALA 53 H 0.01 0.17 0.21 -0.55 8.40 8.24 1nmvA4 ALA 53 HA 0.13 0.14 0.57 -0.75 4.34 4.42 1nmvA4 ALA 53 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1nmvA4 ARG 54 H -0.03 0.07 -0.40 -0.55 8.46 7.54 1nmvA4 ARG 54 HA 0.03 0.12 0.92 -0.75 4.34 4.65 1nmvA4 ARG 54 HB2 0.02 0.00 -0.18 -0.04 1.90 1.70 1nmvA4 ARG 54 HB3 -0.02 -0.16 -0.14 -0.04 1.80 1.44 1nmvA4 ARG 54 HG2 -0.09 -0.13 -0.28 -0.04 1.67 1.14 1nmvA4 ARG 54 HG3 -0.17 0.13 -0.25 -0.04 1.67 1.35 1nmvA4 ARG 54 HD2 -0.03 -0.07 -0.22 -0.04 3.22 2.86 1nmvA4 ARG 54 HD3 -0.01 0.11 -0.78 -0.04 3.22 2.49 1nmvA4 VAL 55 H -0.47 0.40 0.25 -0.55 8.24 7.87 1nmvA4 VAL 55 HA -0.30 0.15 0.83 -0.75 4.13 4.06 1nmvA4 VAL 55 HB -0.39 0.18 0.04 -0.04 2.12 1.91 1nmvA4 VAL 55 HG13 -0.47 0.00 -0.30 -0.04 0.97 0.16 1nmvA4 VAL 55 HG23 -0.79 -0.02 -0.23 -0.04 0.95 -0.13 1nmvA4 ARG 56 H -0.26 0.45 0.16 -0.55 8.46 8.26 1nmvA4 ARG 56 HA -0.24 0.43 0.82 -0.75 4.34 4.59 1nmvA4 ARG 56 HB2 -0.11 0.01 -0.12 -0.04 1.90 1.64 1nmvA4 ARG 56 HB3 -0.10 -0.12 0.11 -0.04 1.80 1.65 1nmvA4 ARG 56 HG2 -0.03 -0.04 -0.24 -0.04 1.67 1.33 1nmvA4 ARG 56 HG3 -0.00 0.03 -0.32 -0.04 1.67 1.34 1nmvA4 ARG 56 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1nmvA4 ARG 56 HD3 -0.04 0.01 -0.09 -0.04 3.22 3.06 1nmvA4 CYS 57 H 0.22 0.49 0.15 -0.55 8.50 8.82 1nmvA4 CYS 57 HA 0.01 0.19 0.94 -0.75 4.58 4.96 1nmvA4 CYS 57 HB2 0.67 -0.02 -0.11 -0.04 2.97 3.47 1nmvA4 CYS 57 HB3 0.12 0.02 -0.12 -0.04 2.97 2.95 1nmvA4 SER 58 H -0.10 0.64 0.32 -0.55 8.46 8.78 1nmvA4 SER 58 HA 0.14 0.16 0.91 -0.75 4.49 4.95 1nmvA4 SER 58 HB2 -0.49 0.01 -0.14 -0.04 3.95 3.28 1nmvA4 SER 58 HB3 0.07 0.01 -0.29 -0.04 3.93 3.68 1nmvA4 HIS 59 H 0.47 0.46 0.15 -0.55 8.41 8.95 1nmvA4 HIS 59 HA 0.40 0.36 0.95 -0.75 4.63 5.59 1nmvA4 HIS 59 HB2 0.50 0.09 0.09 -0.04 3.26 3.90 1nmvA4 HIS 59 HB3 0.58 -0.04 -0.27 -0.04 3.20 3.42 1nmvA4 HIS 59 HD2 0.62 -0.00 -0.14 -0.04 6.97 7.41 1nmvA4 HIS 59 HE1 0.12 -0.15 -0.05 -0.04 7.75 7.62 1nmvA4 LEU 60 H 0.24 0.44 0.28 -0.55 8.37 8.79 1nmvA4 LEU 60 HA -0.10 0.10 0.92 -0.75 4.35 4.52 1nmvA4 LEU 60 HB2 -0.25 -0.00 -0.15 -0.04 1.64 1.20 1nmvA4 LEU 60 HB3 -0.08 -0.03 0.08 -0.04 1.64 1.58 1nmvA4 LEU 60 HG -0.17 0.00 -0.07 -0.04 1.64 1.36 1nmvA4 LEU 60 HD13 -0.75 0.00 -0.21 -0.04 0.93 -0.06 1nmvA4 LEU 60 HD23 -0.09 0.02 -0.29 -0.04 0.89 0.49 1nmvA4 LEU 61 H -0.30 0.06 0.16 -0.55 8.37 7.75 1nmvA4 LEU 61 HA -0.89 0.28 0.82 -0.75 4.35 3.81 1nmvA4 LEU 61 HB2 -0.47 0.01 0.01 -0.04 1.64 1.14 1nmvA4 LEU 61 HB3 -0.18 -0.18 0.11 -0.04 1.64 1.35 1nmvA4 LEU 61 HG -0.12 -0.04 -0.32 -0.04 1.64 1.11 1nmvA4 LEU 61 HD13 -0.40 0.01 -0.17 -0.04 0.93 0.33 1nmvA4 LEU 61 HD23 0.15 0.02 -0.14 -0.04 0.89 0.88 1nmvA4 VAL 62 H -0.31 0.75 0.26 -0.55 8.24 8.39 1nmvA4 VAL 62 HA -0.07 0.10 0.86 -0.75 4.13 4.27 1nmvA4 VAL 62 HB -0.07 -0.04 0.20 -0.04 2.12 2.17 1nmvA4 VAL 62 HG13 -0.01 0.03 0.03 -0.04 0.97 0.97 1nmvA4 VAL 62 HG23 0.04 0.09 -0.31 -0.04 0.95 0.73 1nmvA4 LYS 63 H -0.05 0.12 0.01 -0.55 8.42 7.94 1nmvA4 LYS 63 HA 0.06 0.02 0.37 -0.75 4.32 4.01 1nmvA4 LYS 63 HB2 -0.05 -0.02 0.09 -0.04 1.87 1.84 1nmvA4 LYS 63 HB3 -0.09 -0.06 0.21 -0.04 1.79 1.82 1nmvA4 LYS 63 HG2 -0.06 0.26 0.08 -0.04 1.46 1.70 1nmvA4 LYS 63 HG3 -0.01 -0.18 -0.19 -0.04 1.46 1.04 1nmvA4 LYS 63 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.57 1nmvA4 LYS 63 HD3 -0.04 -0.10 0.22 -0.04 1.68 1.72 1nmvA4 LYS 63 HE2 0.00 0.34 0.27 -0.04 2.99 3.56 1nmvA4 LYS 63 HE3 0.03 -0.19 0.08 -0.04 2.99 2.87 1nmvA4 HIS 64 H -0.25 0.30 0.25 -0.55 8.41 8.16 1nmvA4 HIS 64 HA -0.01 -0.08 0.52 -0.75 4.63 4.31 1nmvA4 HIS 64 HB2 0.04 0.00 0.22 -0.04 3.26 3.49 1nmvA4 HIS 64 HB3 0.01 0.20 0.10 -0.04 3.20 3.48 1nmvA4 HIS 64 HD2 -0.01 0.01 -0.14 -0.04 6.97 6.79 1nmvA4 HIS 64 HE1 0.17 0.15 -0.26 -0.04 7.75 7.77 1nmvA4 SER 65 H 0.15 0.53 -0.11 -0.55 8.46 8.48 1nmvA4 SER 65 HA 0.01 0.19 0.42 -0.75 4.49 4.35 1nmvA4 SER 65 HB2 0.07 -0.09 -0.24 -0.04 3.95 3.64 1nmvA4 SER 65 HB3 0.05 0.07 -0.09 -0.04 3.93 3.92 1nmvA4 GLN 66 H 0.23 -0.04 -0.54 -0.55 8.47 7.57 1nmvA4 GLN 66 HA 0.03 0.28 0.78 -0.75 4.36 4.70 1nmvA4 GLN 66 HB2 0.47 -0.03 -0.05 -0.04 2.15 2.50 1nmvA4 GLN 66 HB3 0.14 0.06 0.09 -0.04 2.02 2.26 1nmvA4 GLN 66 HG2 0.20 -0.18 -0.18 -0.04 2.40 2.20 1nmvA4 GLN 66 HG3 0.14 -0.01 -0.05 -0.04 2.39 2.42 1nmvA4 GLN 66 HE21 0.04 -0.08 -0.04 -0.04 6.97 6.85 1nmvA4 GLN 66 HE22 0.03 0.05 -0.04 -0.04 7.69 7.68 1nmvA4 SER 67 H -0.32 0.38 -0.31 -0.55 8.46 7.67 1nmvA4 SER 67 HA -0.35 0.12 0.50 -0.75 4.49 4.01 1nmvA4 SER 67 HB2 -0.35 -0.14 0.33 -0.04 3.95 3.75 1nmvA4 SER 67 HB3 -0.22 0.21 0.23 -0.04 3.93 4.12 1nmvA4 ARG 68 H -0.04 0.48 0.30 -0.55 8.46 8.65 1nmvA4 ARG 68 HA -0.02 0.07 0.40 -0.75 4.34 4.04 1nmvA4 ARG 68 HB2 0.00 -0.06 0.15 -0.04 1.90 1.95 1nmvA4 ARG 68 HB3 0.01 0.13 0.25 -0.04 1.80 2.15 1nmvA4 ARG 68 HG2 0.02 -0.17 -0.14 -0.04 1.67 1.34 1nmvA4 ARG 68 HG3 0.00 0.03 -0.31 -0.04 1.67 1.35 1nmvA4 ARG 68 HD2 0.01 0.01 -0.16 -0.04 3.22 3.03 1nmvA4 ARG 68 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1nmvA4 ARG 69 H -0.04 0.03 -0.53 -0.55 8.46 7.36 1nmvA4 ARG 69 HA -0.02 0.18 0.51 -0.75 4.34 4.26 1nmvA4 ARG 69 HB2 0.00 -0.06 -0.28 -0.04 1.90 1.52 1nmvA4 ARG 69 HB3 0.00 -0.05 0.19 -0.04 1.80 1.90 1nmvA4 ARG 69 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.59 1nmvA4 ARG 69 HG3 -0.00 0.13 0.13 -0.04 1.67 1.89 1nmvA4 ARG 69 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.10 1nmvA4 ARG 69 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1nmvA4 PRO 70 HA -0.06 -0.04 0.49 -0.51 4.44 4.32 1nmvA4 PRO 70 HB2 -0.04 -0.11 0.33 -0.04 2.28 2.42 1nmvA4 PRO 70 HB3 -0.07 0.07 0.19 -0.04 2.02 2.17 1nmvA4 PRO 70 HG2 -0.03 -0.02 0.11 -0.04 2.03 2.06 1nmvA4 PRO 70 HG3 -0.04 0.11 0.11 -0.04 2.03 2.17 1nmvA4 PRO 70 HD2 -0.03 0.10 0.04 -0.04 3.68 3.75 1nmvA4 PRO 70 HD3 -0.05 0.46 -0.05 -0.04 3.65 3.97 1nmvA4 SER 71 H -0.03 0.61 0.39 -0.55 8.46 8.88 1nmvA4 SER 71 HA -0.05 0.01 0.65 -0.75 4.49 4.34 1nmvA4 SER 71 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.88 1nmvA4 SER 71 HB3 -0.02 0.07 0.11 -0.04 3.93 4.06 1nmvA4 SER 72 H -0.07 1.01 0.48 -0.55 8.46 9.34 1nmvA4 SER 72 HA 0.03 0.10 0.55 -0.75 4.49 4.42 1nmvA4 SER 72 HB2 -0.30 -0.16 0.06 -0.04 3.95 3.51 1nmvA4 SER 72 HB3 -0.12 -0.03 0.22 -0.04 3.93 3.96 1nmvA4 TRP 73 H 0.21 0.18 0.10 -0.55 7.97 7.91 1nmvA4 TRP 73 HA -0.00 0.09 0.35 -0.75 4.62 4.31 1nmvA4 TRP 73 HB2 -0.01 0.06 0.03 -0.04 3.23 3.27 1nmvA4 TRP 73 HB3 -0.00 -0.02 0.08 -0.04 3.23 3.24 1nmvA4 TRP 73 HD1 0.00 -0.09 -0.17 -0.04 7.22 6.93 1nmvA4 TRP 73 HE1 -0.00 0.28 -0.11 -0.04 10.20 10.33 1nmvA4 TRP 73 HE3 -0.01 -0.01 -0.24 -0.04 7.59 7.28 1nmvA4 TRP 73 HZ2 -0.03 0.02 0.25 -0.04 7.44 7.64 1nmvA4 TRP 73 HZ3 -0.04 -0.01 -0.05 -0.04 7.13 7.00 1nmvA4 TRP 73 HH2 -0.06 0.20 0.09 -0.04 7.19 7.37 1nmvA4 ARG 74 H -0.99 -0.01 -0.35 -0.55 8.46 6.56 1nmvA4 ARG 74 HA -0.46 0.12 0.45 -0.75 4.34 3.69 1nmvA4 ARG 74 HB2 -0.64 -0.09 -0.02 -0.04 1.90 1.10 1nmvA4 ARG 74 HB3 -0.45 0.02 -0.06 -0.04 1.80 1.26 1nmvA4 ARG 74 HG2 -1.26 0.04 -0.04 -0.04 1.67 0.37 1nmvA4 ARG 74 HG3 -3.10 -0.05 -0.02 -0.04 1.67 -1.55 1nmvA4 ARG 74 HD2 -0.54 0.09 -0.36 -0.04 3.22 2.37 1nmvA4 ARG 74 HD3 -0.63 -0.10 -0.45 -0.04 3.22 1.99 1nmvA4 GLN 75 H -0.23 0.17 -0.19 -0.55 8.47 7.68 1nmvA4 GLN 75 HA -0.06 0.13 0.30 -0.75 4.36 3.97 1nmvA4 GLN 75 HB2 -0.12 -0.05 -0.43 -0.04 2.15 1.52 1nmvA4 GLN 75 HB3 -0.07 -0.18 -0.02 -0.04 2.02 1.70 1nmvA4 GLN 75 HG2 -0.06 0.21 0.34 -0.04 2.40 2.86 1nmvA4 GLN 75 HG3 -0.07 -0.01 0.02 -0.04 2.39 2.30 1nmvA4 GLN 75 HE21 -0.03 -0.00 0.10 -0.04 6.97 7.00 1nmvA4 GLN 75 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 1nmvA4 GLU 76 H -0.04 0.21 0.08 -0.55 8.60 8.30 1nmvA4 GLU 76 HA -0.04 0.08 1.08 -0.75 4.29 4.66 1nmvA4 GLU 76 HB2 -0.01 0.05 0.26 -0.04 2.09 2.35 1nmvA4 GLU 76 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 1nmvA4 GLU 76 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1nmvA4 GLU 76 HG3 -0.01 0.02 0.02 -0.04 2.34 2.32 1nmvA4 LYS 77 H -0.05 0.05 -0.30 -0.55 8.42 7.57 1nmvA4 LYS 77 HA -0.02 0.27 0.73 -0.75 4.32 4.54 1nmvA4 LYS 77 HB2 -0.03 -0.09 0.00 -0.04 1.87 1.72 1nmvA4 LYS 77 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.88 1nmvA4 LYS 77 HG2 -0.02 0.28 0.01 -0.04 1.46 1.70 1nmvA4 LYS 77 HG3 -0.02 -0.05 -0.07 -0.04 1.46 1.29 1nmvA4 LYS 77 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1nmvA4 LYS 77 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1nmvA4 LYS 77 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 1nmvA4 LYS 77 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1nmvA4 ILE 78 H -0.04 0.51 -0.09 -0.55 8.25 8.09 1nmvA4 ILE 78 HA -0.04 0.08 0.60 -0.75 4.18 4.07 1nmvA4 ILE 78 HB -0.05 -0.01 0.04 -0.04 1.89 1.83 1nmvA4 ILE 78 HG12 -0.07 0.04 -0.22 -0.04 1.49 1.19 1nmvA4 ILE 78 HG13 -0.06 0.05 -0.41 -0.04 1.21 0.74 1nmvA4 ILE 78 HG23 -0.04 -0.07 -0.20 -0.04 0.93 0.58 1nmvA4 ILE 78 HD13 -0.08 -0.00 -0.12 -0.04 0.88 0.64 1nmvA4 THR 79 H -0.01 0.16 -0.03 -0.55 8.28 7.84 1nmvA4 THR 79 HA 0.00 0.12 0.26 -0.75 4.39 4.02 1nmvA4 THR 79 HB -0.00 -0.04 0.15 -0.04 4.32 4.39 1nmvA4 THR 79 HG23 -0.00 0.00 0.08 -0.04 1.22 1.26 1nmvA4 ARG 80 H 0.03 0.12 -0.06 -0.55 8.46 8.00 1nmvA4 ARG 80 HA 0.01 0.19 0.93 -0.75 4.34 4.72 1nmvA4 ARG 80 HB2 0.00 -0.04 -0.05 -0.04 1.90 1.78 1nmvA4 ARG 80 HB3 -0.00 0.05 -0.01 -0.04 1.80 1.80 1nmvA4 ARG 80 HG2 0.10 -0.18 0.34 -0.04 1.67 1.89 1nmvA4 ARG 80 HG3 0.01 0.07 -0.04 -0.04 1.67 1.68 1nmvA4 ARG 80 HD2 0.03 -0.17 -0.69 -0.04 3.22 2.35 1nmvA4 ARG 80 HD3 0.00 0.10 -0.17 -0.04 3.22 3.12 1nmvA4 THR 81 H 0.02 0.21 0.20 -0.55 8.28 8.16 1nmvA4 THR 81 HA 0.06 0.12 0.39 -0.75 4.39 4.20 1nmvA4 THR 81 HB 0.01 -0.14 0.18 -0.04 4.32 4.34 1nmvA4 THR 81 HG23 0.02 0.07 0.09 -0.04 1.22 1.36 1nmvA4 LYS 82 H 0.03 0.21 0.18 -0.55 8.42 8.29 1nmvA4 LYS 82 HA 0.03 0.14 0.42 -0.75 4.32 4.16 1nmvA4 LYS 82 HB2 0.00 -0.02 0.18 -0.04 1.87 2.00 1nmvA4 LYS 82 HB3 0.02 0.07 -0.03 -0.04 1.79 1.81 1nmvA4 LYS 82 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 1nmvA4 LYS 82 HG3 -0.05 0.07 0.04 -0.04 1.46 1.48 1nmvA4 LYS 82 HD2 0.19 -0.05 0.07 -0.04 1.69 1.86 1nmvA4 LYS 82 HD3 0.09 0.03 -0.01 -0.04 1.68 1.75 1nmvA4 LYS 82 HE2 -0.15 0.03 -0.01 -0.04 2.99 2.82 1nmvA4 LYS 82 HE3 -0.30 0.04 -0.01 -0.04 2.99 2.69 1nmvA4 GLU 83 H 0.00 0.06 -0.14 -0.55 8.60 7.98 1nmvA4 GLU 83 HA -0.01 0.14 0.43 -0.75 4.29 4.09 1nmvA4 GLU 83 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.05 1nmvA4 GLU 83 HB3 -0.02 0.09 0.01 -0.04 1.99 2.03 1nmvA4 GLU 83 HG2 -0.01 -0.12 0.08 -0.04 2.34 2.26 1nmvA4 GLU 83 HG3 -0.01 0.07 0.04 -0.04 2.34 2.40 1nmvA4 GLU 84 H -0.01 0.01 -0.21 -0.55 8.60 7.84 1nmvA4 GLU 84 HA -0.06 0.10 0.38 -0.75 4.29 3.96 1nmvA4 GLU 84 HB2 -0.01 -0.13 0.09 -0.04 2.09 2.00 1nmvA4 GLU 84 HB3 -0.03 0.08 -0.05 -0.04 1.99 1.95 1nmvA4 GLU 84 HG2 -0.03 0.08 0.04 -0.04 2.34 2.38 1nmvA4 GLU 84 HG3 -0.03 0.01 0.02 -0.04 2.34 2.29 1nmvA4 ALA 85 H -0.02 0.51 -0.36 -0.55 8.40 7.99 1nmvA4 ALA 85 HA -0.05 0.09 0.44 -0.75 4.34 4.06 1nmvA4 ALA 85 HB3 -0.05 0.09 0.08 -0.04 1.41 1.49 1nmvA4 LEU 86 H -0.04 0.54 -0.10 -0.55 8.37 8.23 1nmvA4 LEU 86 HA -0.07 0.02 0.48 -0.75 4.35 4.03 1nmvA4 LEU 86 HB2 -0.00 0.23 0.22 -0.04 1.64 2.05 1nmvA4 LEU 86 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 1nmvA4 LEU 86 HG 0.02 -0.03 0.07 -0.04 1.64 1.66 1nmvA4 LEU 86 HD13 0.09 0.02 -0.01 -0.04 0.93 0.99 1nmvA4 LEU 86 HD23 0.06 -0.00 0.01 -0.04 0.89 0.92 1nmvA4 GLU 87 H -0.08 0.51 -0.22 -0.55 8.60 8.26 1nmvA4 GLU 87 HA -0.11 0.00 0.37 -0.75 4.29 3.80 1nmvA4 GLU 87 HB2 -0.10 -0.04 0.06 -0.04 2.09 1.97 1nmvA4 GLU 87 HB3 -0.08 0.22 0.17 -0.04 1.99 2.25 1nmvA4 GLU 87 HG2 -0.15 0.22 0.07 -0.04 2.34 2.45 1nmvA4 GLU 87 HG3 -0.19 -0.03 -0.36 -0.04 2.34 1.72 1nmvA4 LEU 88 H -0.21 0.41 -0.31 -0.55 8.37 7.71 1nmvA4 LEU 88 HA -0.72 0.05 0.40 -0.75 4.35 3.32 1nmvA4 LEU 88 HB2 -0.22 0.09 0.14 -0.04 1.64 1.61 1nmvA4 LEU 88 HB3 -0.53 -0.00 -0.02 -0.04 1.64 1.05 1nmvA4 LEU 88 HG -0.22 -0.03 0.06 -0.04 1.64 1.41 1nmvA4 LEU 88 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.81 1nmvA4 LEU 88 HD23 -0.23 -0.01 -0.02 -0.04 0.89 0.59 1nmvA4 ILE 89 H -0.20 0.45 -0.06 -0.55 8.25 7.89 1nmvA4 ILE 89 HA 0.10 0.03 0.30 -0.75 4.18 3.85 1nmvA4 ILE 89 HB -0.09 0.17 0.16 -0.04 1.89 2.09 1nmvA4 ILE 89 HG12 -0.03 -0.07 -0.21 -0.04 1.49 1.14 1nmvA4 ILE 89 HG13 0.05 -0.02 -0.08 -0.04 1.21 1.12 1nmvA4 ILE 89 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1nmvA4 ILE 89 HD13 -0.03 0.04 -0.10 -0.04 0.88 0.74 1nmvA4 ASN 90 H -0.12 0.76 -0.09 -0.55 8.53 8.53 1nmvA4 ASN 90 HA -0.03 0.02 0.40 -0.75 4.76 4.40 1nmvA4 ASN 90 HB2 -0.04 -0.02 0.10 -0.04 2.88 2.88 1nmvA4 ASN 90 HB3 -0.09 0.05 0.11 -0.04 2.79 2.83 1nmvA4 ASN 90 HD21 -0.06 0.06 -0.32 -0.04 7.03 6.67 1nmvA4 ASN 90 HD22 -0.03 -0.01 -0.12 -0.04 7.74 7.53 1nmvA4 GLY 91 H -0.21 0.60 -0.13 -0.55 8.43 8.14 1nmvA4 GLY 91 HA2 -0.10 -0.06 0.36 -0.51 4.01 3.70 1nmvA4 GLY 91 HA3 -0.24 0.13 0.34 -0.51 4.01 3.73 1nmvA4 TYR 92 H -0.30 0.55 -0.55 -0.55 8.29 7.44 1nmvA4 TYR 92 HA -0.12 -0.04 0.36 -0.75 4.56 4.00 1nmvA4 TYR 92 HB2 -0.16 0.26 0.12 -0.04 3.06 3.25 1nmvA4 TYR 92 HB3 -0.24 -0.13 -0.09 -0.04 2.98 2.48 1nmvA4 TYR 92 HD2 -0.21 -0.08 -0.18 -0.04 7.15 6.65 1nmvA4 TYR 92 HE2 -0.83 -0.01 -0.16 -0.04 6.85 5.81 1nmvA4 ILE 93 H 0.04 0.50 -0.11 -0.55 8.25 8.13 1nmvA4 ILE 93 HA 0.10 -0.03 0.37 -0.75 4.18 3.87 1nmvA4 ILE 93 HB 0.03 0.16 0.19 -0.04 1.89 2.24 1nmvA4 ILE 93 HG12 0.14 -0.07 -0.03 -0.04 1.49 1.48 1nmvA4 ILE 93 HG13 0.10 0.05 0.00 -0.04 1.21 1.32 1nmvA4 ILE 93 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 1nmvA4 ILE 93 HD13 0.07 0.04 -0.16 -0.04 0.88 0.79 1nmvA4 GLN 94 H 0.01 0.53 -0.19 -0.55 8.47 8.26 1nmvA4 GLN 94 HA 0.02 0.05 0.34 -0.75 4.36 4.02 1nmvA4 GLN 94 HB2 -0.01 0.01 0.05 -0.04 2.15 2.16 1nmvA4 GLN 94 HB3 -0.01 0.08 0.16 -0.04 2.02 2.21 1nmvA4 GLN 94 HG2 0.01 -0.01 -0.17 -0.04 2.40 2.19 1nmvA4 GLN 94 HG3 -0.00 -0.01 -0.03 -0.04 2.39 2.30 1nmvA4 GLN 94 HE21 -0.03 -0.00 -0.00 -0.04 6.97 6.90 1nmvA4 GLN 94 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 1nmvA4 LYS 95 H 0.02 0.50 -0.02 -0.55 8.42 8.37 1nmvA4 LYS 95 HA 0.03 0.02 0.37 -0.75 4.32 3.98 1nmvA4 LYS 95 HB2 0.06 0.11 0.09 -0.04 1.87 2.09 1nmvA4 LYS 95 HB3 0.05 -0.11 -0.03 -0.04 1.79 1.66 1nmvA4 LYS 95 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 1nmvA4 LYS 95 HG3 0.01 0.10 0.10 -0.04 1.46 1.62 1nmvA4 LYS 95 HD2 0.07 -0.05 -0.06 -0.04 1.69 1.61 1nmvA4 LYS 95 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1nmvA4 LYS 95 HE2 -0.02 -0.04 -0.09 -0.04 2.99 2.80 1nmvA4 LYS 95 HE3 -0.05 0.00 -0.05 -0.04 2.99 2.86 1nmvA4 ILE 96 H 0.06 0.52 -0.28 -0.55 8.25 8.00 1nmvA4 ILE 96 HA 0.08 0.28 0.34 -0.75 4.18 4.12 1nmvA4 ILE 96 HB 0.13 0.12 0.12 -0.04 1.89 2.21 1nmvA4 ILE 96 HG12 0.06 -0.26 -0.38 -0.04 1.49 0.87 1nmvA4 ILE 96 HG13 0.04 0.07 -0.05 -0.04 1.21 1.24 1nmvA4 ILE 96 HG23 0.24 -0.06 -0.08 -0.04 0.93 0.99 1nmvA4 ILE 96 HD13 -0.19 -0.06 -0.21 -0.04 0.88 0.39 1nmvA4 LYS 97 H 0.07 0.67 -0.03 -0.55 8.42 8.57 1nmvA4 LYS 97 HA 0.06 0.04 0.50 -0.75 4.32 4.16 1nmvA4 LYS 97 HB2 0.04 -0.06 0.15 -0.04 1.87 1.97 1nmvA4 LYS 97 HB3 0.06 -0.01 0.18 -0.04 1.79 1.98 1nmvA4 LYS 97 HG2 0.04 0.22 0.25 -0.04 1.46 1.93 1nmvA4 LYS 97 HG3 0.03 -0.05 -0.24 -0.04 1.46 1.16 1nmvA4 LYS 97 HD2 0.04 -0.03 -0.11 -0.04 1.69 1.55 1nmvA4 LYS 97 HD3 0.02 -0.09 -0.08 -0.04 1.68 1.50 1nmvA4 LYS 97 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 1nmvA4 LYS 97 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.90 1nmvA4 SER 98 H 0.04 0.29 -0.54 -0.55 8.46 7.71 1nmvA4 SER 98 HA 0.02 0.07 0.62 -0.75 4.49 4.45 1nmvA4 SER 98 HB2 0.02 -0.08 0.09 -0.04 3.95 3.94 1nmvA4 SER 98 HB3 0.02 0.11 0.01 -0.04 3.93 4.03 1nmvA4 GLY 99 H 0.04 0.41 -0.20 -0.55 8.43 8.14 1nmvA4 GLY 99 HA2 0.04 0.05 0.32 -0.51 4.01 3.90 1nmvA4 GLY 99 HA3 0.03 0.11 0.66 -0.51 4.01 4.30 1nmvA4 GLU 100 H 0.03 0.22 -0.14 -0.55 8.60 8.17 1nmvA4 GLU 100 HA 0.03 0.09 0.50 -0.75 4.29 4.16 1nmvA4 GLU 100 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 1nmvA4 GLU 100 HB3 0.03 -0.09 0.09 -0.04 1.99 1.98 1nmvA4 GLU 100 HG2 0.03 0.02 0.04 -0.04 2.34 2.38 1nmvA4 GLU 100 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.31 1nmvA4 GLU 101 H 0.05 0.29 -0.15 -0.55 8.60 8.24 1nmvA4 GLU 101 HA 0.05 0.23 0.82 -0.75 4.29 4.63 1nmvA4 GLU 101 HB2 0.07 -0.04 -0.20 -0.04 2.09 1.88 1nmvA4 GLU 101 HB3 0.07 -0.06 0.02 -0.04 1.99 1.98 1nmvA4 GLU 101 HG2 0.05 0.10 -0.60 -0.04 2.34 1.85 1nmvA4 GLU 101 HG3 0.07 -0.03 -0.15 -0.04 2.34 2.19 1nmvA4 ASP 102 H 0.06 0.15 0.11 -0.55 8.40 8.16 1nmvA4 ASP 102 HA 0.09 0.31 1.01 -0.75 4.63 5.29 1nmvA4 ASP 102 HB2 0.08 -0.11 0.04 -0.04 2.71 2.68 1nmvA4 ASP 102 HB3 0.06 0.19 -0.02 -0.04 2.70 2.89 1nmvA4 PHE 103 H 0.22 0.30 0.12 -0.55 8.34 8.44 1nmvA4 PHE 103 HA 0.03 0.06 0.29 -0.75 4.62 4.25 1nmvA4 PHE 103 HB2 0.04 0.09 0.07 -0.04 3.15 3.31 1nmvA4 PHE 103 HB3 0.04 0.01 0.02 -0.04 3.06 3.08 1nmvA4 PHE 103 HD2 0.05 0.07 -0.27 -0.04 7.28 7.09 1nmvA4 PHE 103 HE2 0.08 0.03 -0.39 -0.04 7.38 7.06 1nmvA4 PHE 103 HZ 0.09 0.04 -0.38 -0.04 7.32 7.02 1nmvA4 GLU 104 H 0.20 0.06 -0.20 -0.55 8.60 8.11 1nmvA4 GLU 104 HA 0.19 0.41 0.52 -0.75 4.29 4.66 1nmvA4 GLU 104 HB2 0.08 -0.10 0.08 -0.04 2.09 2.11 1nmvA4 GLU 104 HB3 0.07 0.07 -0.00 -0.04 1.99 2.08 1nmvA4 GLU 104 HG2 0.08 0.11 0.08 -0.04 2.34 2.57 1nmvA4 GLU 104 HG3 0.10 -0.09 0.04 -0.04 2.34 2.35 1nmvA4 SER 105 H 0.06 0.00 -0.21 -0.55 8.46 7.77 1nmvA4 SER 105 HA -0.00 0.09 0.42 -0.75 4.49 4.25 1nmvA4 SER 105 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 1nmvA4 SER 105 HB3 0.03 -0.06 0.17 -0.04 3.93 4.04 1nmvA4 LEU 106 H 0.01 0.74 -0.02 -0.55 8.37 8.56 1nmvA4 LEU 106 HA 0.01 0.03 0.30 -0.75 4.35 3.94 1nmvA4 LEU 106 HB2 -0.18 -0.03 0.04 -0.04 1.64 1.42 1nmvA4 LEU 106 HB3 -0.07 0.01 -0.10 -0.04 1.64 1.43 1nmvA4 LEU 106 HG 0.04 0.09 -0.18 -0.04 1.64 1.55 1nmvA4 LEU 106 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 1nmvA4 LEU 106 HD23 0.20 -0.01 -0.06 -0.04 0.89 0.98 1nmvA4 ALA 107 H -0.17 0.54 -0.06 -0.55 8.40 8.16 1nmvA4 ALA 107 HA -0.19 -0.07 0.18 -0.75 4.34 3.51 1nmvA4 ALA 107 HB3 0.08 0.04 -0.09 -0.04 1.41 1.40 1nmvA4 SER 108 H 0.01 0.52 -0.36 -0.55 8.46 8.09 1nmvA4 SER 108 HA 0.10 -0.13 0.43 -0.75 4.49 4.13 1nmvA4 SER 108 HB2 0.01 -0.06 0.22 -0.04 3.95 4.08 1nmvA4 SER 108 HB3 -0.03 0.22 0.24 -0.04 3.93 4.32 1nmvA4 GLN 109 H -0.21 0.50 0.00 -0.55 8.47 8.22 1nmvA4 GLN 109 HA -0.17 0.01 0.42 -0.75 4.36 3.87 1nmvA4 GLN 109 HB2 -0.88 0.10 0.12 -0.04 2.15 1.45 1nmvA4 GLN 109 HB3 -0.82 -0.07 0.11 -0.04 2.02 1.21 1nmvA4 GLN 109 HG2 -0.15 -0.04 0.05 -0.04 2.40 2.22 1nmvA4 GLN 109 HG3 -0.21 0.05 0.06 -0.04 2.39 2.25 1nmvA4 GLN 109 HE21 -0.14 0.03 0.07 -0.04 6.97 6.88 1nmvA4 GLN 109 HE22 -0.08 -0.03 0.02 -0.04 7.69 7.56 1nmvA4 PHE 110 H -0.19 0.37 -0.68 -0.55 8.34 7.30 1nmvA4 PHE 110 HA -0.09 0.13 0.79 -0.75 4.62 4.70 1nmvA4 PHE 110 HB2 -0.53 -0.04 -0.21 -0.04 3.15 2.33 1nmvA4 PHE 110 HB3 -0.05 -0.09 0.04 -0.04 3.06 2.92 1nmvA4 PHE 110 HD2 -0.27 -0.05 -0.16 -0.04 7.28 6.76 1nmvA4 PHE 110 HE2 0.02 -0.06 -0.07 -0.04 7.38 7.23 1nmvA4 PHE 110 HZ 0.06 -0.03 -0.07 -0.04 7.32 7.23 1nmvA4 SER 111 H 0.09 0.43 0.14 -0.55 8.46 8.57 1nmvA4 SER 111 HA 0.01 -0.07 0.74 -0.75 4.49 4.42 1nmvA4 SER 111 HB2 0.28 -0.26 0.12 -0.04 3.95 4.05 1nmvA4 SER 111 HB3 0.12 -0.05 -0.00 -0.04 3.93 3.96 1nmvA4 ASP 112 H -0.06 0.66 0.41 -0.55 8.40 8.86 1nmvA4 ASP 112 HA -0.36 0.09 0.55 -0.75 4.63 4.16 1nmvA4 ASP 112 HB2 -0.10 0.04 -0.08 -0.04 2.71 2.52 1nmvA4 ASP 112 HB3 -0.11 -0.05 0.12 -0.04 2.70 2.62 1nmvA4 CYS 113 H 0.23 0.04 -0.51 -0.55 8.50 7.71 1nmvA4 CYS 113 HA 0.25 0.29 0.95 -0.75 4.58 5.32 1nmvA4 CYS 113 HB2 0.10 -0.01 -0.03 -0.04 2.97 2.99 1nmvA4 CYS 113 HB3 0.25 -0.11 0.02 -0.04 2.97 3.08 1nmvA4 SER 114 H 0.18 0.23 0.15 -0.55 8.46 8.47 1nmvA4 SER 114 HA -0.12 0.13 0.39 -0.75 4.49 4.13 1nmvA4 SER 114 HB2 -0.05 0.07 0.16 -0.04 3.95 4.09 1nmvA4 SER 114 HB3 0.05 0.03 0.16 -0.04 3.93 4.12 1nmvA4 SER 115 H 0.21 -0.05 -0.99 -0.55 8.46 7.09 1nmvA4 SER 115 HA 0.10 0.16 0.28 -0.75 4.49 4.28 1nmvA4 SER 115 HB2 0.39 -0.09 0.02 -0.04 3.95 4.22 1nmvA4 SER 115 HB3 0.23 0.03 -0.05 -0.04 3.93 4.09 1nmvA4 ALA 116 H 0.06 0.43 -0.23 -0.55 8.40 8.12 1nmvA4 ALA 116 HA -0.00 -0.01 0.38 -0.75 4.34 3.95 1nmvA4 ALA 116 HB3 -0.66 0.09 0.09 -0.04 1.41 0.90 1nmvA4 LYS 117 H -0.19 0.35 -0.62 -0.55 8.42 7.41 1nmvA4 LYS 117 HA -0.16 0.03 0.38 -0.75 4.32 3.81 1nmvA4 LYS 117 HB2 -0.14 -0.02 0.12 -0.04 1.87 1.79 1nmvA4 LYS 117 HB3 -0.07 0.04 0.10 -0.04 1.79 1.82 1nmvA4 LYS 117 HG2 -0.07 0.01 -0.01 -0.04 1.46 1.35 1nmvA4 LYS 117 HG3 -0.07 -0.03 0.02 -0.04 1.46 1.34 1nmvA4 LYS 117 HD2 -0.03 0.03 -0.12 -0.04 1.69 1.53 1nmvA4 LYS 117 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.49 1nmvA4 LYS 117 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1nmvA4 LYS 117 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1nmvA4 ALA 118 H -0.02 0.56 -0.12 -0.55 8.40 8.28 1nmvA4 ALA 118 HA -0.01 0.19 0.87 -0.75 4.34 4.64 1nmvA4 ALA 118 HB3 0.02 -0.03 0.11 -0.04 1.41 1.48 1nmvA4 ARG 119 H -0.01 0.43 -0.34 -0.55 8.46 7.99 1nmvA4 ARG 119 HA 0.04 -0.02 0.33 -0.75 4.34 3.94 1nmvA4 ARG 119 HB2 0.07 -0.17 0.33 -0.04 1.90 2.09 1nmvA4 ARG 119 HB3 0.03 0.13 0.17 -0.04 1.80 2.10 1nmvA4 ARG 119 HG2 -0.00 0.12 -0.25 -0.04 1.67 1.50 1nmvA4 ARG 119 HG3 0.02 0.10 -0.65 -0.04 1.67 1.10 1nmvA4 ARG 119 HD2 0.03 -0.13 -0.15 -0.04 3.22 2.92 1nmvA4 ARG 119 HD3 0.00 0.02 -0.08 -0.04 3.22 3.12 1nmvA4 GLY 120 H 0.12 0.34 -0.51 -0.55 8.43 7.83 1nmvA4 GLY 120 HA2 0.32 -0.04 0.34 -0.51 4.01 4.12 1nmvA4 GLY 120 HA3 0.32 0.20 0.65 -0.51 4.01 4.67 1nmvA4 ASP 121 H 0.13 0.47 -0.68 -0.55 8.40 7.78 1nmvA4 ASP 121 HA 0.09 -0.07 0.39 -0.75 4.63 4.29 1nmvA4 ASP 121 HB2 0.07 0.26 0.15 -0.04 2.71 3.15 1nmvA4 ASP 121 HB3 0.05 -0.05 0.07 -0.04 2.70 2.73 1nmvA4 LEU 122 H 0.14 0.57 0.50 -0.55 8.37 9.03 1nmvA4 LEU 122 HA 0.04 0.09 0.67 -0.75 4.35 4.40 1nmvA4 LEU 122 HB2 0.14 0.11 0.18 -0.04 1.64 2.03 1nmvA4 LEU 122 HB3 -0.07 -0.07 0.17 -0.04 1.64 1.63 1nmvA4 LEU 122 HG 0.01 0.10 0.18 -0.04 1.64 1.89 1nmvA4 LEU 122 HD13 -0.65 -0.04 -0.05 -0.04 0.93 0.15 1nmvA4 LEU 122 HD23 -0.14 -0.03 -0.13 -0.04 0.89 0.55 1nmvA4 GLY 123 H 0.09 -0.03 -0.55 -0.55 8.43 7.39 1nmvA4 GLY 123 HA2 0.04 -0.02 0.25 -0.51 4.01 3.77 1nmvA4 GLY 123 HA3 0.06 0.10 0.29 -0.51 4.01 3.95 1nmvA4 ALA 124 H 0.01 0.09 0.11 -0.55 8.40 8.06 1nmvA4 ALA 124 HA -0.22 0.21 0.42 -0.75 4.34 4.00 1nmvA4 ALA 124 HB3 -0.08 -0.02 -0.04 -0.04 1.41 1.23 1nmvA4 PHE 125 H -0.72 0.74 0.42 -0.55 8.34 8.22 1nmvA4 PHE 125 HA 0.03 0.20 0.93 -0.75 4.62 5.02 1nmvA4 PHE 125 HB2 0.06 -0.09 0.15 -0.04 3.15 3.22 1nmvA4 PHE 125 HB3 0.03 0.10 -0.01 -0.04 3.06 3.13 1nmvA4 PHE 125 HD2 0.14 0.17 -0.21 -0.04 7.28 7.34 1nmvA4 PHE 125 HE2 0.30 -0.06 -0.06 -0.04 7.38 7.51 1nmvA4 PHE 125 HZ 0.19 -0.04 -0.20 -0.04 7.32 7.23 1nmvA4 SER 126 H 0.29 0.16 0.19 -0.55 8.46 8.56 1nmvA4 SER 126 HA 0.21 0.26 1.19 -0.75 4.49 5.39 1nmvA4 SER 126 HB2 0.10 0.05 0.06 -0.04 3.95 4.12 1nmvA4 SER 126 HB3 0.10 0.14 0.13 -0.04 3.93 4.25 1nmvA4 ARG 127 H 0.31 0.42 0.25 -0.55 8.46 8.88 1nmvA4 ARG 127 HA -0.11 -0.11 0.39 -0.75 4.34 3.76 1nmvA4 ARG 127 HB2 -0.48 -0.05 0.08 -0.04 1.90 1.41 1nmvA4 ARG 127 HB3 -0.31 0.06 0.14 -0.04 1.80 1.64 1nmvA4 ARG 127 HG2 -0.03 0.05 -0.09 -0.04 1.67 1.56 1nmvA4 ARG 127 HG3 -0.07 -0.01 0.01 -0.04 1.67 1.56 1nmvA4 ARG 127 HD2 0.12 0.03 0.25 -0.04 3.22 3.57 1nmvA4 ARG 127 HD3 0.05 0.02 0.11 -0.04 3.22 3.36 1nmvA4 GLY 128 H -0.11 0.04 0.17 -0.55 8.43 7.98 1nmvA4 GLY 128 HA2 -0.05 -0.04 0.31 -0.51 4.01 3.72 1nmvA4 GLY 128 HA3 -0.04 0.22 0.57 -0.51 4.01 4.26 1nmvA4 GLN 129 H 0.03 0.08 -0.14 -0.55 8.47 7.89 1nmvA4 GLN 129 HA -0.02 0.17 0.71 -0.75 4.36 4.47 1nmvA4 GLN 129 HB2 0.06 -0.02 0.19 -0.04 2.15 2.33 1nmvA4 GLN 129 HB3 -0.03 -0.07 0.02 -0.04 2.02 1.90 1nmvA4 GLN 129 HG2 0.07 0.23 -0.07 -0.04 2.40 2.59 1nmvA4 GLN 129 HG3 0.10 -0.23 0.12 -0.04 2.39 2.34 1nmvA4 GLN 129 HE21 0.02 0.11 -0.10 -0.04 6.97 6.96 1nmvA4 GLN 129 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1nmvA4 MET 130 H -0.09 -0.00 0.05 -0.55 8.47 7.88 1nmvA4 MET 130 HA -0.24 0.19 0.60 -0.75 4.52 4.31 1nmvA4 MET 130 HB2 -0.46 0.04 0.04 -0.04 2.15 1.74 1nmvA4 MET 130 HB3 -0.20 -0.03 -0.03 -0.04 2.03 1.73 1nmvA4 MET 130 HG2 -2.21 0.00 -0.02 -0.04 2.63 0.36 1nmvA4 MET 130 HG3 -0.66 -0.08 0.10 -0.04 2.56 1.87 1nmvA4 MET 130 HE3 -0.93 0.02 -0.05 -0.04 2.10 1.10 1nmvA4 GLN 131 H -0.22 0.09 0.09 -0.55 8.47 7.89 1nmvA4 GLN 131 HA -0.02 0.13 0.38 -0.75 4.36 4.10 1nmvA4 GLN 131 HB2 0.04 -0.08 0.05 -0.04 2.15 2.12 1nmvA4 GLN 131 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1nmvA4 GLN 131 HG2 -0.06 0.03 0.05 -0.04 2.40 2.38 1nmvA4 GLN 131 HG3 -0.13 0.03 0.09 -0.04 2.39 2.34 1nmvA4 GLN 131 HE21 -0.42 -0.07 0.06 -0.04 6.97 6.49 1nmvA4 GLN 131 HE22 -0.34 0.03 -0.05 -0.04 7.69 7.29 1nmvA4 LYS 132 H 0.03 0.18 0.16 -0.55 8.42 8.23 1nmvA4 LYS 132 HA 0.02 0.08 0.35 -0.75 4.32 4.02 1nmvA4 LYS 132 HB2 0.05 0.04 -0.02 -0.04 1.87 1.90 1nmvA4 LYS 132 HB3 0.05 0.05 0.10 -0.04 1.79 1.96 1nmvA4 LYS 132 HG2 0.05 -0.11 0.17 -0.04 1.46 1.53 1nmvA4 LYS 132 HG3 0.07 0.06 0.06 -0.04 1.46 1.61 1nmvA4 LYS 132 HD2 0.04 0.02 0.12 -0.04 1.69 1.83 1nmvA4 LYS 132 HD3 0.05 0.00 0.08 -0.04 1.68 1.78 1nmvA4 LYS 132 HE2 0.13 -0.01 0.04 -0.04 2.99 3.10 1nmvA4 LYS 132 HE3 0.17 0.02 0.02 -0.04 2.99 3.16 1nmvA4 PRO 133 HA 0.06 0.09 0.33 -0.51 4.44 4.41 1nmvA4 PRO 133 HB2 0.08 0.06 -0.13 -0.04 2.28 2.25 1nmvA4 PRO 133 HB3 0.07 0.08 0.05 -0.04 2.02 2.17 1nmvA4 PRO 133 HG2 0.08 -0.02 -0.11 -0.04 2.03 1.93 1nmvA4 PRO 133 HG3 0.07 0.14 -0.00 -0.04 2.03 2.19 1nmvA4 PRO 133 HD2 0.05 -0.09 -0.10 -0.04 3.68 3.51 1nmvA4 PRO 133 HD3 0.05 0.18 0.08 -0.04 3.65 3.93 1nmvA4 PHE 134 H 0.18 0.18 -0.67 -0.55 8.34 7.47 1nmvA4 PHE 134 HA 0.04 0.07 0.34 -0.75 4.62 4.31 1nmvA4 PHE 134 HB2 -0.05 -0.11 0.03 -0.04 3.15 2.97 1nmvA4 PHE 134 HB3 -0.06 0.03 0.01 -0.04 3.06 3.00 1nmvA4 PHE 134 HD2 -0.07 -0.00 -0.21 -0.04 7.28 6.96 1nmvA4 PHE 134 HE2 -0.02 0.02 -0.16 -0.04 7.38 7.17 1nmvA4 PHE 134 HZ -0.13 0.04 -0.23 -0.04 7.32 6.95 1nmvA4 GLU 135 H 0.22 0.55 -0.11 -0.55 8.60 8.71 1nmvA4 GLU 135 HA 0.36 0.01 0.28 -0.75 4.29 4.19 1nmvA4 GLU 135 HB2 0.05 -0.07 0.03 -0.04 2.09 2.05 1nmvA4 GLU 135 HB3 -0.04 0.12 0.06 -0.04 1.99 2.08 1nmvA4 GLU 135 HG2 -0.85 0.06 -0.11 -0.04 2.34 1.39 1nmvA4 GLU 135 HG3 -0.48 -0.08 0.05 -0.04 2.34 1.79 1nmvA4 ASP 136 H 0.05 0.56 -0.26 -0.55 8.40 8.20 1nmvA4 ASP 136 HA 0.04 0.05 0.30 -0.75 4.63 4.28 1nmvA4 ASP 136 HB2 0.03 0.16 0.05 -0.04 2.71 2.92 1nmvA4 ASP 136 HB3 0.04 0.01 0.00 -0.04 2.70 2.71 1nmvA4 ALA 137 H 0.04 0.45 -0.15 -0.55 8.40 8.19 1nmvA4 ALA 137 HA 0.03 0.03 0.33 -0.75 4.34 3.98 1nmvA4 ALA 137 HB3 -0.02 0.05 0.09 -0.04 1.41 1.49 1nmvA4 SER 138 H -0.00 0.69 -0.19 -0.55 8.46 8.42 1nmvA4 SER 138 HA -0.02 -0.01 0.30 -0.75 4.49 4.00 1nmvA4 SER 138 HB2 0.09 0.21 0.01 -0.04 3.95 4.22 1nmvA4 SER 138 HB3 0.36 0.02 -0.13 -0.04 3.93 4.14 1nmvA4 PHE 139 H 0.46 0.84 -0.03 -0.55 8.34 9.06 1nmvA4 PHE 139 HA 0.01 0.00 0.36 -0.75 4.62 4.24 1nmvA4 PHE 139 HB2 0.05 0.17 0.11 -0.04 3.15 3.43 1nmvA4 PHE 139 HB3 0.03 -0.04 0.04 -0.04 3.06 3.05 1nmvA4 PHE 139 HD2 0.09 0.06 0.03 -0.04 7.28 7.42 1nmvA4 PHE 139 HE2 0.21 -0.01 -0.09 -0.04 7.38 7.44 1nmvA4 PHE 139 HZ 0.07 -0.07 -0.07 -0.04 7.32 7.21 1nmvA4 ALA 140 H 0.12 0.17 -0.80 -0.55 8.40 7.35 1nmvA4 ALA 140 HA 0.06 0.07 0.73 -0.75 4.34 4.45 1nmvA4 ALA 140 HB3 0.05 -0.06 0.04 -0.04 1.41 1.40 1nmvA4 LEU 141 H 0.03 0.34 -0.07 -0.55 8.37 8.12 1nmvA4 LEU 141 HA 0.00 -0.02 0.58 -0.75 4.35 4.16 1nmvA4 LEU 141 HB2 -0.01 0.10 0.14 -0.04 1.64 1.83 1nmvA4 LEU 141 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.56 1nmvA4 LEU 141 HG 0.00 -0.08 -0.15 -0.04 1.64 1.36 1nmvA4 LEU 141 HD13 0.01 -0.04 -0.14 -0.04 0.93 0.72 1nmvA4 LEU 141 HD23 -0.01 -0.06 -0.46 -0.04 0.89 0.31 1nmvA4 ARG 142 H -0.01 0.03 0.14 -0.55 8.46 8.08 1nmvA4 ARG 142 HA -0.03 0.23 0.73 -0.75 4.34 4.51 1nmvA4 ARG 142 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.92 1nmvA4 ARG 142 HB3 -0.02 0.05 0.04 -0.04 1.80 1.84 1nmvA4 ARG 142 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.63 1nmvA4 ARG 142 HG3 -0.02 0.11 -0.06 -0.04 1.67 1.67 1nmvA4 ARG 142 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 1nmvA4 ARG 142 HD3 -0.00 0.07 -0.02 -0.04 3.22 3.23 1nmvA4 THR 143 H -0.03 0.12 0.11 -0.55 8.28 7.92 1nmvA4 THR 143 HA -0.05 0.11 0.32 -0.75 4.39 4.02 1nmvA4 THR 143 HB -0.02 -0.01 0.14 -0.04 4.32 4.38 1nmvA4 THR 143 HG23 -0.04 0.01 0.01 -0.04 1.22 1.16 1nmvA4 GLY 144 H -0.04 0.67 0.38 -0.55 8.43 8.89 1nmvA4 GLY 144 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 1nmvA4 GLY 144 HA3 -0.01 0.12 0.68 -0.51 4.01 4.29 1nmvA4 GLU 145 H -0.02 0.51 -0.14 -0.55 8.60 8.40 1nmvA4 GLU 145 HA 0.01 0.11 0.71 -0.75 4.29 4.37 1nmvA4 GLU 145 HB2 -0.01 0.18 0.17 -0.04 2.09 2.39 1nmvA4 GLU 145 HB3 0.00 0.03 -0.00 -0.04 1.99 1.98 1nmvA4 GLU 145 HG2 0.01 0.07 -0.10 -0.04 2.34 2.27 1nmvA4 GLU 145 HG3 -0.00 -0.08 -0.00 -0.04 2.34 2.22 1nmvA4 MET 146 H 0.04 0.15 0.23 -0.55 8.47 8.34 1nmvA4 MET 146 HA 0.04 0.38 1.15 -0.75 4.52 5.33 1nmvA4 MET 146 HB2 0.10 0.01 0.09 -0.04 2.15 2.31 1nmvA4 MET 146 HB3 0.11 0.01 -0.07 -0.04 2.03 2.04 1nmvA4 MET 146 HG2 0.37 -0.03 -0.09 -0.04 2.63 2.84 1nmvA4 MET 146 HG3 0.17 0.00 -0.12 -0.04 2.56 2.57 1nmvA4 MET 146 HE3 0.13 0.01 -0.07 -0.04 2.10 2.12 1nmvA4 SER 147 H 0.06 0.66 0.43 -0.55 8.46 9.07 1nmvA4 SER 147 HA 0.03 0.10 0.76 -0.75 4.49 4.63 1nmvA4 SER 147 HB2 0.00 -0.00 0.08 -0.04 3.95 3.99 1nmvA4 SER 147 HB3 -0.03 0.05 0.10 -0.04 3.93 4.02 1nmvA4 GLY 148 H 0.04 0.08 0.14 -0.55 8.43 8.15 1nmvA4 GLY 148 HA2 0.05 0.07 0.34 -0.51 4.01 3.96 1nmvA4 GLY 148 HA3 0.05 0.03 0.34 -0.51 4.01 3.92 1nmvA4 PRO 149 HA -0.03 0.07 0.40 -0.51 4.44 4.37 1nmvA4 PRO 149 HB2 -0.08 -0.01 0.00 -0.04 2.28 2.15 1nmvA4 PRO 149 HB3 -0.06 0.01 0.07 -0.04 2.02 1.99 1nmvA4 PRO 149 HG2 0.13 0.03 0.15 -0.04 2.03 2.30 1nmvA4 PRO 149 HG3 0.06 0.02 0.09 -0.04 2.03 2.16 1nmvA4 PRO 149 HD2 0.05 0.09 0.20 -0.04 3.68 3.98 1nmvA4 PRO 149 HD3 0.03 0.12 0.15 -0.04 3.65 3.91 1nmvA4 VAL 150 H 0.02 0.46 0.38 -0.55 8.24 8.54 1nmvA4 VAL 150 HA 0.14 0.15 0.90 -0.75 4.13 4.57 1nmvA4 VAL 150 HB 0.13 -0.08 0.13 -0.04 2.12 2.25 1nmvA4 VAL 150 HG13 0.11 -0.01 -0.16 -0.04 0.97 0.86 1nmvA4 VAL 150 HG23 0.07 0.12 -0.11 -0.04 0.95 0.98 1nmvA4 PHE 151 H 0.41 0.20 0.11 -0.55 8.34 8.50 1nmvA4 PHE 151 HA 0.12 0.27 0.59 -0.75 4.62 4.84 1nmvA4 PHE 151 HB2 0.03 -0.01 0.12 -0.04 3.15 3.26 1nmvA4 PHE 151 HB3 0.06 0.03 -0.09 -0.04 3.06 3.03 1nmvA4 PHE 151 HD2 -0.05 0.04 -0.08 -0.04 7.28 7.16 1nmvA4 PHE 151 HE2 -0.22 0.00 -0.06 -0.04 7.38 7.06 1nmvA4 PHE 151 HZ -0.11 -0.02 -0.04 -0.04 7.32 7.11 1nmvA4 THR 152 H 0.20 0.95 0.39 -0.55 8.28 9.27 1nmvA4 THR 152 HA 0.10 0.16 0.70 -0.75 4.39 4.60 1nmvA4 THR 152 HB -0.00 -0.09 0.09 -0.04 4.32 4.27 1nmvA4 THR 152 HG23 0.04 -0.01 -0.41 -0.04 1.22 0.80 1nmvA4 ASP 153 H 0.05 0.15 0.11 -0.55 8.40 8.16 1nmvA4 ASP 153 HA 0.05 0.09 0.36 -0.75 4.63 4.37 1nmvA4 ASP 153 HB2 0.03 -0.12 0.10 -0.04 2.71 2.68 1nmvA4 ASP 153 HB3 0.02 0.09 0.05 -0.04 2.70 2.82 1nmvA4 SER 154 H 0.08 -0.02 -0.23 -0.55 8.46 7.74 1nmvA4 SER 154 HA 0.05 0.06 0.49 -0.75 4.49 4.33 1nmvA4 SER 154 HB2 0.29 -0.07 0.06 -0.04 3.95 4.19 1nmvA4 SER 154 HB3 0.16 -0.01 -0.05 -0.04 3.93 3.99 1nmvA4 GLY 155 H 0.25 0.04 -0.05 -0.55 8.43 8.13 1nmvA4 GLY 155 HA2 0.39 0.09 0.28 -0.51 4.01 4.26 1nmvA4 GLY 155 HA3 0.18 -0.06 0.40 -0.51 4.01 4.03 1nmvA4 ILE 156 H 0.05 0.45 0.05 -0.55 8.25 8.25 1nmvA4 ILE 156 HA -0.26 0.31 0.67 -0.75 4.18 4.15 1nmvA4 ILE 156 HB -0.21 0.14 0.12 -0.04 1.89 1.89 1nmvA4 ILE 156 HG12 -1.91 -0.02 -0.22 -0.04 1.49 -0.70 1nmvA4 ILE 156 HG13 -0.47 0.01 -0.04 -0.04 1.21 0.67 1nmvA4 ILE 156 HG23 -0.32 -0.00 -0.13 -0.04 0.93 0.43 1nmvA4 ILE 156 HD13 -0.41 -0.00 -0.14 -0.04 0.88 0.29 1nmvA4 HIS 157 H 0.06 0.23 0.34 -0.55 8.41 8.50 1nmvA4 HIS 157 HA 0.02 0.40 0.98 -0.75 4.63 5.27 1nmvA4 HIS 157 HB2 0.17 0.02 -0.01 -0.04 3.26 3.41 1nmvA4 HIS 157 HB3 0.27 -0.01 -0.11 -0.04 3.20 3.31 1nmvA4 HIS 157 HD2 0.04 0.12 -0.83 -0.04 6.97 6.26 1nmvA4 HIS 157 HE1 0.12 -0.02 -0.08 -0.04 7.75 7.72 1nmvA4 ILE 158 H 0.16 0.24 0.29 -0.55 8.25 8.39 1nmvA4 ILE 158 HA 0.14 0.43 0.98 -0.75 4.18 4.96 1nmvA4 ILE 158 HB 0.14 -0.07 0.11 -0.04 1.89 2.02 1nmvA4 ILE 158 HG12 0.09 0.44 -0.02 -0.04 1.49 1.96 1nmvA4 ILE 158 HG13 0.06 -0.16 -0.31 -0.04 1.21 0.75 1nmvA4 ILE 158 HG23 0.40 -0.03 -0.12 -0.04 0.93 1.14 1nmvA4 ILE 158 HD13 0.08 -0.09 -0.09 -0.04 0.88 0.73 1nmvA4 ILE 159 H 0.10 0.26 0.30 -0.55 8.25 8.36 1nmvA4 ILE 159 HA 0.09 0.39 1.17 -0.75 4.18 5.08 1nmvA4 ILE 159 HB -0.18 -0.02 0.01 -0.04 1.89 1.66 1nmvA4 ILE 159 HG12 -1.55 -0.02 -0.17 -0.04 1.49 -0.29 1nmvA4 ILE 159 HG13 0.01 0.02 -0.69 -0.04 1.21 0.50 1nmvA4 ILE 159 HG23 -0.26 0.01 -0.14 -0.04 0.93 0.51 1nmvA4 ILE 159 HD13 -0.34 0.02 -0.15 -0.04 0.88 0.37 1nmvA4 LEU 160 H -0.23 0.67 0.30 -0.55 8.37 8.56 1nmvA4 LEU 160 HA -0.11 0.50 1.06 -0.75 4.35 5.04 1nmvA4 LEU 160 HB2 -0.44 -0.01 -0.17 -0.04 1.64 0.98 1nmvA4 LEU 160 HB3 -0.92 -0.12 0.04 -0.04 1.64 0.60 1nmvA4 LEU 160 HG -0.19 -0.02 -0.36 -0.04 1.64 1.04 1nmvA4 LEU 160 HD13 -0.04 0.03 -0.36 -0.04 0.93 0.53 1nmvA4 LEU 160 HD23 -0.09 -0.02 -0.10 -0.04 0.89 0.64 1nmvA4 ARG 161 H -0.08 0.51 0.19 -0.55 8.46 8.54 1nmvA4 ARG 161 HA -0.07 0.03 0.63 -0.75 4.34 4.18 1nmvA4 ARG 161 HB2 -0.06 0.08 -0.04 -0.04 1.90 1.84 1nmvA4 ARG 161 HB3 -0.06 0.11 -0.14 -0.04 1.80 1.67 1nmvA4 ARG 161 HG2 -0.11 -0.10 -0.17 -0.04 1.67 1.25 1nmvA4 ARG 161 HG3 -0.12 0.06 -0.10 -0.04 1.67 1.46 1nmvA4 ARG 161 HD2 -0.08 0.53 -0.14 -0.04 3.22 3.49 1nmvA4 ARG 161 HD3 -0.07 -0.22 -0.65 -0.04 3.22 2.24 1nmvA4 THR 162 H -0.08 0.63 0.44 -0.55 8.28 8.72 1nmvA4 THR 162 HA -0.06 0.13 0.84 -0.75 4.39 4.56 1nmvA4 THR 162 HB -0.04 -0.01 0.00 -0.04 4.32 4.23 1nmvA4 THR 162 HG23 -0.06 0.00 -0.11 -0.04 1.22 1.01 1nmvA4 GLU 163 H -0.10 0.37 0.19 -0.55 8.60 8.51 1nmvA4 GLU 163 HA -0.07 0.29 0.72 -0.75 4.29 4.47 1nmvA4 GLU 163 HB2 -0.10 -0.09 0.10 -0.04 2.09 1.96 1nmvA4 GLU 163 HB3 -0.07 0.07 0.08 -0.04 1.99 2.02 1nmvA4 GLU 163 HG2 -0.06 -0.12 -0.63 -0.04 2.34 1.49 1nmvA4 GLU 163 HG3 -0.06 -0.02 -0.08 -0.04 2.34 2.14